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0\n 14 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 16 18 1 0 0 0 0\n 34 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 2 0 0 0 0\n 40 42 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 32 2 0 0 0 0\n 31 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 34 36 1 0 0 0 0\n 36 37 2 0 0 0 0\n 36 38 1 0 0 0 0\n 43 44 1 0 0 0 0\n 44 45 1 0 0 0 0\n 44 46 2 0 0 0 0\n 47 43 1 0 0 0 0\n 48 47 1 0 0 0 0\n 48 49 2 0 0 0 0\n 50 48 1 0 0 0 0\n 43 51 1 0 0 0 0\n 52 53 1 0 0 0 0\n 53 54 1 0 0 0 0\n 53 55 2 0 0 0 0\n 56 52 1 0 0 0 0\n 57 56 1 0 0 0 0\n 57 58 2 0 0 0 0\n 59 57 1 0 0 0 0\n 52 60 1 0 0 0 0\nM STY 1 1 MUL\nM SAL 1 6 23 25 26 27 28 29\nM SPA 1 1 23\nM SDI 1 4 8.9440 -8.3956 8.9440 -6.0036\nM SDI 1 4 12.0120 -6.0036 12.0120 -8.3956\nM SMT 1 6\nM STY 1 2 MUL\nM SAL 2 8 10 11 12 13 14 15 16 17\nM SAL 2 8 18 19 20 21 22 30 31 32\nM SAL 2 8 33 34 35 36 37 38 39 40\nM SAL 2 2 41 42\nM SPA 2 8 10 11 12 13 14 15 16 17\nM SPA 2 5 18 19 20 21 22\nM SDI 2 4 17.9920 -11.1895 17.9920 -4.0655\nM SDI 2 4 29.8480 -4.0655 29.8480 -11.1895\nM SMT 2 2\nM STY 1 3 MUL\nM SAL 3 8 1 2 3 4 5 6 7 8\nM SAL 3 8 9 43 44 45 46 47 48 49\nM SAL 3 8 50 51 52 53 54 55 56 57\nM SAL 3 3 58 59 60\nM SPA 3 8 1 2 3 4 5 6 7 8\nM SPA 3 1 9\nM SDI 3 4 33.7480 -12.6975 33.7480 -3.9615\nM SDI 3 4 41.5480 -3.9615 41.5480 -12.6975\nM SMT 3 3\nM STY 1 4 MUL\nM SAL 4 6 24 61 62 63 64 65\nM SPA 4 1 24\nM SDI 4 4 44.2520 -9.2276 44.2520 -6.9916\nM SDI 4 4 46.5400 -6.9916 46.5400 -9.2276\nM SMT 4 6\nM CHG 8 3 -1 8 -1 10 -1 18 -1 22 -1 23 2 25 2 26 2\nM CHG 8 27 2 28 2 29 2 30 -1 38 -1 42 -1 45 -1 50 -1\nM CHG 2 54 -1 59 -1\nM END", "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=O)[O-].C(C(C(=O)[O-])O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].O.O.O.O.O.O", "formula": "2C6H5O7.3C4H4O5.6Ca.6H2O", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "RACEMIC", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "1122.975", "optical_activity": "( + / - )", "references": [ "3ce8eb6e-87a4-4693-b749-11ff253ec49a", "9a544c24-3fa5-4719-8ee2-7372d96f2d35" ], "stereo_centers": 3 }, "unii": "4BBS3A53GJ" } ] }